CID 6438249

8-propionyl-3-(3-(3,4,5-trimethoxyphenyl)allyl)-3,8-diazabicyclo(3.2.1)octane hydrochloride

Structural Information

Molecular Formula
C21H30N2O4
SMILES
CCC(=O)N1C2CCC1CN(C2)C/C=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C21H30N2O4/c1-5-20(24)23-16-8-9-17(23)14-22(13-16)10-6-7-15-11-18(25-2)21(27-4)19(12-15)26-3/h6-7,11-12,16-17H,5,8-10,13-14H2,1-4H3/b7-6+
InChIKey
YQKBISLRRSGLDV-VOTSOKGWSA-N
Compound name
1-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.22055 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.22783 193.6
[M+Na]+ 397.20977 199.0
[M-H]- 373.21327 196.1
[M+NH4]+ 392.25437 206.7
[M+K]+ 413.18371 195.2
[M+H-H2O]+ 357.21781 184.9
[M+HCOO]- 419.21875 207.5
[M+CH3COO]- 433.23440 220.4
[M+Na-2H]- 395.19522 190.8
[M]+ 374.22000 197.3
[M]- 374.22110 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.